%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 5
S 4.04452636 -1.13172384 0.1196241
C 2.48408049 -0.36579536 0.05951237
C 2.59460799 0.99934522 0.08470455
C 3.95495946 1.44215123 0.15354526
C 4.85463468 0.40625666 0.17944211
H 1.57730469 -0.95836707 0.00913295
H 1.72597385 1.64867297 0.05491575
H 4.24924575 2.48705597 0.18256163
H 5.93530777 0.45734576 0.22979791
Fe -2.10816624 0.00114329 -0.05521246
Cl -4.3579723 -0.06962708 -0.00077015
Cl -0.92035352 -1.92352026 -0.1168532
Cl -1.02852397 1.98540951 -0.04978283

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


